pentyl 4-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]benzoate

C20H21F3O3 — CID 139683062

IUPACpentyl 4-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]benzoate
SMILESCCCCCOC(=O)c1ccc(-c2ccc(C(O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H21F3O3/c1-2-3-4-13-26-19(25)17-11-7-15(8-12-17)14-5-9-16(10-6-14)18(24)20(21,22)23/h5-12,18,24H,2-4,13H2,1H3
InChIKeyOLGAMOACPWMQKM-UHFFFAOYSA-N
MW366.38 g/mol
LogP5.30
Rot. Bonds7

About pentyl 4-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]benzoate

pentyl 4-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]benzoate (PubChem CID 139683062) has the molecular formula C20H21F3O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is pentyl 4-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]benzoate.

Molecular Properties

Compound Namepentyl 4-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]benzoate
PubChem CID139683062
Molecular FormulaC20H21F3O3
Molecular Weight366.38 g/mol
Exact Mass366.14
IUPAC Namepentyl 4-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]benzoate
SMILESCCCCCOC(=O)c1ccc(-c2ccc(C(O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H21F3O3/c1-2-3-4-13-26-19(25)17-11-7-15(8-12-17)14-5-9-16(10-6-14)18(24)20(21,22)23/h5-12,18,24H,2-4,13H2,1H3
InChIKeyOLGAMOACPWMQKM-UHFFFAOYSA-N
XLogP5.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.38
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dodecyl 4-[4-(1-hydroxyethyl)phenyl]benzoate
CID 14549128
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
4-O-(1,1,1-trifluoropropan-2-yl) 1-O-undecyl benzene-1,4-dicarboxylate
CID 91739649
icosyl 4-[4-(1-acetyloxyethyl)phenyl]benzoate
CID 139684862
tridecyl 4-[4-(1-acetyloxyethyl)phenyl]benzoate
CID 139684856
propyl 4-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]benzoate
CID 139683061
1-O-tridecyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91738574
dodecyl 4-(4-iodophenyl)benzoate
CID 121325045
pentyl 4-(4-butylphenyl)benzoate
CID 70501993
dodecyl 4-(4-bromophenyl)benzoate
CID 121325063

Frequently Asked Questions

What is the IUPAC name of pentyl 4-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]benzoate?
The IUPAC name of pentyl 4-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]benzoate (CID 139683062) is pentyl 4-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]benzoate.
What is the SMILES notation for pentyl 4-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]benzoate?
The canonical SMILES for pentyl 4-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]benzoate is CCCCCOC(=O)c1ccc(-c2ccc(C(O)C(F)(F)F)cc2)cc1.
What is the InChIKey of pentyl 4-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]benzoate?
The InChIKey is OLGAMOACPWMQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3O3/c1-2-3-4-13-26-19(25)17-11-7-15(8-12-17)14-5-9-16(10-6-14)18(24)20(21,22)23/h5-12,18,24H,2-4,13H2,1H3.
What are the key properties of pentyl 4-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]benzoate?
pentyl 4-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]benzoate has a molecular weight of 366.38 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]benzoate is sourced from PubChem (CID 139683062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).